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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Improved Beam Loss Accounting with Fast Data Acquisition (DAQ) Chassis

Identifying the source of beam loss events in the CE-BAF accelerator can be a challenging task. However, with our new prototype system, this task becomes more effi-cient. The system, developed in the fall of 2022, utilizes a dispersive beam position monitor (BPM) and the exist-ing switched electrode electronics BPM hardware. Previ-ously a commercial off-the-shelf data acquisition (DAQ) system was employed to capture BPM wire signals at a sample rate of 20 kS/s. The fast shutdown signal triggered the system, which disables the beam at the injector. Analysis of beam position and energy variation before a beam loss event was used to determine if the beam loss event was associated with an energy transient. The proto-type system, implemented using National Instruments hardware and LabVIEW® software, relied on a software trigger. Manual post-processing was required to ascertain whether the fault was due to an un-tripped cavity with a gradient or phase transient. This work focuses on deploying a Fast DAQ Chassis to monitor BPM hardware in real time and during beam loss events. This system was originally developed and in-stalled in CEBAF to monitor the time-domain RF control signals in the legacy analog RF systems. This technology was leveraged to also monitor BPM signals. As the new system employs a hardware trigger, developing tools to automatically identify faults linked to energy transients unrelated to cavity faults will be straightforward. This paper will discuss the project's initial updates, underlin-ing the crucial role of each member of our team in this achievement

Tiskumara, J.↗
DOE OSTI2026

KBKit: A Python Toolkit for Kirkwood–Buff Theory from Molecular Dynamics

Thermodynamic properties of liquid mixtures govern processes that range from drug delivery to energy storage, yet extracting these properties from molecular simulations remains challenging. Kirkwood–Buff (KB) theory offers a rigorous route by linking microscopic pair distribution functions to macroscopic free energies, but practical use of the theory has been hindered by two obstacles: (i) the long simulations needed to obtain well-converged Kirkwood-Buff integrals (KBIs) and (ii) the specialized corrections required to translate finite-size data to the thermodynamic limit. $\texttt{KBKit}$ is an open-source Python package that removes these barriers. It automatically computes KBIs and derived thermodynamic quantities from GROMACS input files, applies state-of-the-art finite-size corrections, and provides built-in diagnostic tools to quantify statistical uncertainty. Written with modern software-engineering practices—continuous integration, extensive unit testing, and thorough documentation—$\texttt{KBKit}$ is both reliable and easy to extend. By condensing complex KBI analysis into a few intuitive commands, $\texttt{KBKit}$ enables researchers to incorporate KB theory into routine simulation workflows and accelerate the discovery of solution-phase thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

3D Convective Urca Process in a Simmering White Dwarf

Abstract A proposed setting for thermonuclear (Type Ia) supernovae is a white dwarf that has gained mass from a companion to the point of carbon ignition in the core. In the early stages of carbon burning, called the simmering phase, energy released by the reactions in the core drive the formation and growth of a core convection zone. One aspect of this phase is the convective Urca process, a linking of weak nuclear reactions to convection, which may alter the composition and structure of the white dwarf. The convective Urca process is not well understood and requires 3D fluid simulations to properly model the turbulent convection, an inherently 3D process. Because the neutron excess of the fluid both sets and is set by the extent of the convection zone, the realistic steady state can only be determined in simulations with real 3D mixing processes. Additionally, the convection is relatively slow (Mach number less than 0.005) and thus a low Mach number method is needed to model the flow over many convective turnovers. Using the MAESTROeX low Mach number hydrodynamic software, we present the first full-star 3D simulations of the A = 23 convective Urca process, spanning hundreds of convective turnover times. Our findings on the extent of mixing across the Urca shell, the characteristic velocities of the flow, the energy-loss rates due to neutrino emission, and the structure of the convective boundary can be used to inform 1D stellar models that track the longer-timescale evolution.

Boyd, Brendan (ORCID:0000000254199751)↗
DOE OSTI2025

Route Energy Prediction (RouteE) Powertrain Validation Report

The National Renewable Energy Laboratory's flagship package in the RouteE suite, RouteE-Powertrain, is a mesoscopic energy model that predicts vehicle energy consumption given discrete attributes that describe each segment or link in a vehicle's path on a road network. High-frequency, physics-based, powertrain simulators, such as NREL's FASTSim, are well-suited to model vehicle energy consumption when real driving data and a detailed understanding of the vehicle powertrain specifications are available. However, there are a variety of situations in the past, present (real-time), and future where high-frequency driving data and/or vehicle information may not be available, but reliable energy consumption is still desired, such as energy-aware vehicle routing. These are the ideal applications for RouteE-Powertrain. The suite of RouteE tools also includes RouteE-Compass, which is an eco-routing software that incorporates energy consumption into network routing algorithms, and RouteE-Mobile, which is a prototype smartphone navigation app to demonstrate the integrated capabilities of the RouteE suite for real-world eco-routing. The focus of this validation report is to share key metrics about the data sets and models behind RouteE-Powertrain. The set of RouteE-Powertrain models discussed in this report are made available through the RouteE web API through the NREL Developer Network.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Griffin: A MOOSE-based reactor physics application for multiphysics simulation of advanced nuclear reactors

Griffin is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor physics application for multiphysics simulations of advanced reactor designs jointly developed by Idaho National Laboratory and Argonne National Laboratory. This paper summarizes the motivation, significance, architecture, design, and features of Griffin. Griffin offers flexible and extensible features to address the challenges associated with advanced reactor designs. These features range from fundamental particle transport to specific reactor physics tasks. The features cover a wide range including on-the-fly and traditional two-step cross-section generation methods, steady-state and transient transport solvers suitable for both heterogeneous and homogeneous models, high-fidelity depletion where thousands of isotopes can be tracked and low-fidelity depletion characterized by burnup, etc. The most fundamental aspect that sets Griffin apart from other reactor analysis codes is that it is developed based on the MOOSE framework. A modular development approach is strongly enforced, with multiphysics being an essential element considered since the beginning of Griffin’s development. Griffin links various MOOSE physics modules and couples to other MOOSE-based applications and non-MOOSE-based applications for multiphyiscs simulations. Griffin includes three modules: ISOXML for preparing and managing multigroup cross sections, radiation transport for solving the neutron transport equation, and reactor analysis for user-oriented reactor physics analysis functionalities. Griffin uses various finite element methods for spatial discretization, multigroup approximation for energy discretization and discrete ordinates method, spherical harmonics expansion method, and diffusion approximation for streaming direction discretization to solve the neutron transport equation. Griffin’s flexibility is evidenced through Griffin’s various applications to fast reactor, high-temperature reactor, pebble bed reactor, molten salt reactor, and microreactor designs. Griffin development follows the software quality assurance procedure for MOOSE-based applications and with software requirements consistent with the ASME NQA-1 standard. Griffin has been adopted into the reactor analysis system for the U.S. NRC and is in use at U.S. companies, universities and national laboratories.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Code Coverage Status of the ARC Code DASSH-F

The Argonne Reactor Code (ARC) software system supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities. DASSH-F serves as a steady state thermal hydraulic capability within the ARC system and replaces the SE2-ANL software that preceded it. This document identifies the set of test problems used to assess the code coverage for DASSH-F. The goal is to document what parts of the existing DASSH-F code are touched by the set of test problems and which are not. Because the verification work remains to be done on DASSH-F, one can assume that most of these issues will be resolved as part of that work. The code coverage analysis of DASSH-F was performed with the Code Coverage Tool of the Intel Fortran compiler which requires modifications to the compilation of DASSH-F. The code coverage tables are given for each submodule of DASSH-F. Because DASSH-F links to modules in DIF3D, some details on coverage changes to the DIF3D linked files is provided. As will be seen, most of the uncovered parts/files can be ignored because they are either for error message and debugging output or obviously not needed by DASSH-F today. Seven features of the DASSH-F code were identified to not be covered by the existing testing suite and thus additional verification test problems are suggested to fully cover these sections.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Powering Data Centers with Clean Energy: A Techno-Economic Case Study of Nuclear and Renewable Energy Dependability

Rising data demands from artificial intelligence (AI) and large language models (LLMs) generating images, videos, and text have prompted increased need for larger and more robust data centers in the United States. Major companies interested in these larger data centers face the choice of linking them to existing regional grids, building stand-alone power supplies onsite, or a combination of both. The request, review, and approval process for new transmission lines to grids in the United States, however, has grown in recent years to times spans rivaling those of new construction for nuclear power plants. Building an islanded power supply for each data center is therefore becoming a prominent option. In this case study, several technologies are modeled in techno-economic simulations for long-term system costs subject to fixed electricity demand from a singular data center. A 250 MWe data center is assumed with additional 50 MWe for resiliency. Techno-economic simulations are conducted using the Holistic Energy Resource Optimization Network (HERON) software, which is a part of the Framework for Optimization of Resources and Economics (FORCE) tool suite. Technologies considered include solar, wind, lithium-ion batteries, and several types of nuclear reactors: large-scale reactors, small modular reactors, and microreactors. A low- and high-cost estimate for each technology is assumed to develop a range of expected economic performance. Low-cost estimates included several clean energy production tax credits. Different combinations of renewable energy generators with nuclear reactors are considered, ranging from a fully renewable-powered data center to a fully nuclear-powered data center. Historic time series of wind and solar availability from the Texas grid are used to train a reduced order model; this model then generates unique time series with similar characteristics of the training dataset. Multiple scenarios of weather and subsequent operations are simulated for each renewable-nuclear combination to determine total costs throughout the project lifetime. Fully renewable-powered configurations required large amounts of installed capacity (GW scale) in the simulations to meet the fixed demand of the data center. This is due to some scenarios in the historical dataset which captured low-wind and low-solar days, requiring over-building of these technologies as well as batteries to compensate for the low amounts of electricity generation. Fully nuclear-powered configurations outperformed the fully renewable and mixed renewable-nuclear configurations in terms of cost, with ranges between $1B and $10B in 2023 USDs compared to $40B+ for fully renewable configurations. Of the nuclear technologies, small modular reactors performed better economically than large-scale nuclear models due to lower projected capital costs, and both performed better than the microreactor models. These results demonstrate the applicability of firm, dispatchable electricity resources from baseload generators like nuclear power plants for operating facilities that run at constant power without daily variability.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

LinkML: an open data modeling framework

Background Scientific research relies on well-structured, standardized data; however, much of it is stored in formats such as free-text lab notebooks, nonstandardized spreadsheets, or data repositories. This lack of structure challenges interoperability, making data integration, validation, and reuse difficult. Findings LinkML (Linked Data Modeling Language) is an open framework that simplifies the process of authoring, validating, and sharing data. LinkML can describe a range of data structures, from flat, list-based models to complex, interrelated, and normalized models that utilize polymorphism and compound inheritance. It offers an approachable syntax that is not tied to any one technical architecture and can be integrated seamlessly with many existing frameworks. The LinkML syntax provides a standard way to describe schemas, classes, and relationships, allowing modelers to build well-defined, stable, and optionally ontology-aligned data structures. Once defined, LinkML schemas may be imported into other LinkML schemas. These key features make LinkML an accessible platform for interdisciplinary collaboration and a reliable way to define and share data semantics. Conclusions LinkML helps reduce heterogeneity, complexity, and the proliferation of single-use data models while simultaneously enabling compliance with FAIR (Findable, Accessible, Interoperable, and Reusable) data standards. LinkML has seen increasing adoption in various fields, including biology, chemistry, biomedicine, microbiome research, finance, electrical engineering, transportation, and commercial software development. In short, LinkML makes implicit models explicitly computable and allows data to be standardized at their origin. LinkML documentation and code are available at https://linkml.io/.

AI-ready data↗
DOE OSTI2025

Code Coverage Status of the ARC code GAMSRC

The Argonne Reactor Code (ARC) software system supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities. GAMSOR serves as procedure to obtain the neutron and gamma power distribution information in the ARC code system. GAMSOR is a specially modified version of DIF3D (dif3d.x becomes dif3d_gamsor.x). After some work, it was determined that carrying out software on GAMSOR was impractical and would not fit well with commercial grade dedication. GAMSRC was written in the last decade to replace GAMSOR such that the user can rely soley upon the verified DIF3D (dif3d.x) code and GAMSRC to obtain the neutron and gamma power distribution information. GAMSRC is also fully verified and ready for commercial grade dedication. In the coming years, GAMSOR will be deprecated and GAMSRC will fully take over in the ARC code system. This document identifies the set of test problems used to assess the code coverage for GAMSRC. The goal is to document what parts of the existing GAMSRC code are touched by the set of test problems and which are not. The code coverage analysis of GAMSRC was performed with the Code Coverage Tool of the Intel Fortran compiler which requires modifications to the compilation of GAMSRC. The code coverage tables are given for each submodule of GAMSRC. Because GAMSRC links to modules in DIF3D, some details on coverage changes to the DIF3D lined files is provided. As will be seen, most of the uncovered parts/files can be ignored because they are either for error message and debugging output or obviously not needed by GAMSRC today.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Visualizing and analyzing 3D biomolecular structures using Mol* at RCSB.org: Influenza A H5N1 virus proteome case study

The easiest and often most useful way to work with experimentally determined or computationally predicted structures of biomolecules is by viewing their three-dimensional (3D) shapes using a molecular visualization tool. Mol* was collaboratively developed by RCSB Protein Data Bank (RCSB PDB, RCSB.org) and Protein Data Bank in Europe (PDBe, PDBe.org) as an open-source, web-based, 3D visualization software suite for examination and analyses of biostructures. It is capable of displaying atomic coordinates and related experimental data of biomolecular structures together with a variety of annotations, facilitating basic and applied research, training, education, and information dissemination. Across RCSB.org, the RCSB PDB research-focused web portal, Mol* has been implemented to support single-mouse-click atomic-level visualization of biomolecules (e.g., proteins, nucleic acids, carbohydrates) with bound cofactors, small-molecule ligands, ions, water molecules, or other macromolecules. RCSB.org Mol* can seamlessly display 3D structures from various sources, allowing structure interrogation, superimposition, and comparison. Using influenza A H5N1 virus as a topical case study of an important pathogen, we exemplify how Mol* has been embedded within various RCSB.org tools—allowing users to view polymer sequence and structure-based annotations integrated from trusted bioinformatics data resources, assess patterns and trends in groups of structures, and view structures of any size and compositional complexity. In addition to being linked to every experimentally determined biostructure and Computed Structure Model made available at RCSB.org, Standalone Mol* is freely available for visualizing any atomic-level or multi-scale biostructure at rcsb.org/3d-view.

3D biostructure↗
DOE OSTI2025

Reimagining Disassembly Interfaces With Visualization: Combining Instruction Tracing and Control Flow With DisViz

In applications where efficiency is critical, developers may examine their compiled binaries, seeking to understand how the compiler transformed their source code and what performance implications that transformation may have. This analysis is challenging due to the vast number of disassembled binary instructions and the many-to-many mappings between them and the source code. These problems are exacerbated as source code size increases, giving the compiler more freedom to map and disperse binary instructions across the disassembly space. Interfaces for disassembly typically display instructions as an unstructured listing or sacrifice the order of execution. Here, we design a new visual interface for disassembly code that combines execution order with control flow structure, enabling analysts to both trace through code and identify familiar aspects of the computation. Central to our approach is a novel layout of instructions grouped into basic blocks that displays a looping structure in an intuitive way. We add to this disassembly representation a unique block-based mini-map that leverages our layout and shows context across thousands of disassembly instructions. Finally, we embed our disassembly visualization in a web-based tool, DisViz, which adds dynamic linking with source code across the entire application. DizViz was developed in collaboration with program analysis experts following design study methodology and was validated through evaluation sessions with ten participants from four institutions. Participants successfully completed the evaluation tasks, hypothesized about compiler optimizations, and noted the utility of our new disassembly view. Our evaluation suggests that our new integrated view helps application developers in understanding and navigating disassembly code.

Computer science↗
DOE OSTI2026

From 2D to 4D: a containerized workflow and browser to explore dynamic chromatin architecture

Background Characterizing the physical organization of the genome is essential for understanding long-range gene regulation, chromatin compartmentalization, and epigenetic accessibility. Hi-C experiments generate two-dimensional (2D) genome-wide contact maps of chromatin interactions by capturing the spatial proximity between genomic loci, which reveal interaction frequencies but lack the spatial resolution needed to interpret the three-dimensional (3D) genome structure(s). Emerging evidence suggests that epigenetic regulation is closely linked to 3D genome architecture, and that structural changes over time (4D) drive key biological processes in development, disease, and environmental response. Thus, integrating 3D structure with functional data is critical for a more complete understanding of genome regulation. Previous work, most notably the 4DHiC chromosome modeling framework, has shown that physical multi-dimensional modeling approaches rooted in polymer physics and molecular dynamics can resolve these structures at biologically meaningful resolutions by integrating temporal Hi-C data with physical constraints to uncover dynamic chromosome reorganization. Thus, molecular dynamics simulations, constrained by Hi-C contact matrices, can resolve fine-scale structural changes and reveal functionally significant transitions in chromatin conformation. Results Herein, we present the 4D Genome Browser Workflow (4DGBWorkflow) and the 4D Genome Browser (4DGB). The algorithm is based on the 4DHiC method, and the containerized tool is an end-to-end workflow that can transform, filter, and view 4D epigenomics and chromatin datasets, allowing non-specialists to apply three-dimensional modeling principles to diverse datasets and experimental conditions. The software executes on a laptop running macOS, Linux or Windows. From input Hi-C files (.hic), the 4DGBWorkflow produces 3D reconstructions of chromosomes, integrates the reconstruction with track data (e.g., epigenetic marks, transcriptome profiles), and provides comparative visualization of the results in a single workflow. Conclusions The 4DGBWorkflow and 4D Genome Browser are open-source tools for comparative analysis and visualization of 4D chromosome datasets, including chromatin architecture and epigenomic signals. Automatic integration of Hi-C data with molecular dynamics democratizes the construction of time resolved 3D genome structures, simplifying complex simulations and data integration schemes.

3D Genome Browser↗
DOE OSTI2026

Autonomous elemental characterization enabled by a low cost robotic platform built upon a generalized software architecture

Despite the rapidly growing applications of robots in industry, the use of robots to automate tasks in scientific laboratories is less prolific due to the lack of generalized methodologies and the high cost of hardware. This paper focuses on the automation of characterization tasks necessary for reducing cost while maintaining generalization and proposes a software architecture for building robotic systems in scientific laboratory environments. A dual-layer (Socket.IO and ROS) action server design is the basic building block, which facilitates the implementation of a web-based front end for user-friendly operation and the use of ROS Behavior Trees for convenient task planning and execution. A robotic platform for automating mineral and material sample characterization is built upon the architecture, with an open-source, low-cost three-axis computer numerical control gantry system serving as the main robot. A handheld laser induced breakdown spectroscopy (LIBS) analyzer is integrated with a 3D printed adapter, enabling (1) automated 2D chemical mapping and (2) autonomous sample measurement (with the support of an RGB-Depth camera). We demonstrate the utility of automated chemical mapping by scanning the surface of a spodumene-bearing pegmatite core sample with a 1071-point dense hyperspectral map acquired at a rate of 1520 bits per second. Furthermore, we showcase the autonomy of the platform in terms of perception, dynamic decision-making, and execution, through a case study of LIBS measurement of multiple mineral samples. The platform enables controlled and autonomous chemical quantification in the laboratory that complements field-based measurements acquired with the same handheld device, linking resource exploration and processing steps in the supply chain for lithium-based battery materials.

Cao, Xuan [Lawrence Berkeley National Laboratory (↗
DOE OSTI2025

AmeriFlux FLUXNET-1F CA-Mer Ontario - Eastern Peatland, Mer Bleue

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site CA-Mer Ontario - Eastern Peatland, Mer Bleue. This is the FLUXNET version of the carbon flux data for the site CA-Mer Ontario - Eastern Peatland, Mer Bleue produced by applying the standard ONEFlux (1F) software. Site Description - The Mer Bleue peatland is primarily a large ombrotrophic bog located in the Ottawa River Valley, 10 km east of Ottawa, Ontario, Canada (45.40º N lat., 75.50º W long.). Mean annual temperature is 6.3ºC ranging from -10.5ºC in January to 21.0ºC in July. Mean annual precipitation is 943 mm, 268 mm of which falls during the summer months (Environment Canada; climate normals). Peat began to form approximately 8500 years ago, but the bog phase began later, about 6400 years ago (Lafleur et al., 2003; Richard, pers. comm.). The peat depth now ranges from 2 m at the edge to >5 m in the middle. Beaver ponds are found at the lagg margin of the bog. The bog is dominated by plant communities comprised primarily of the ericaceous shrubs Chamaedaphne calyculata (L.) Moench, Ledum groenlandicum Oeder, and Kalmia angustifolia L. Clusters of the deciduous shrub Vaccinium myrtilloides Michx. and the tufted sedge Eriophorum vaginatum L. are fairly common across the bog. The most common tree species found in the bog are Larix laricina (Duroi) K. Koch., Betula populifolia Marshall and Picea mariana (Miller) BSP occurring less frequently. In the poor fen, located to the north of the bog proper, community composition is primarily composed of the ericaceous shrubs listed above, including higher densities of K. angustifolia and Andromeda glaucophylla Link. The primary sedge in this area is Carex oligosperma Michx. All sites are dominated by an under story of bryophytes, mainly Sphagnum magellanicum Brid., Sphagnum capillifolium (Ehrh.) Hedw., and Polytrichum strictum Brid. in the bog, with Sphagnum papillosum Lindb., and Sphagnum fallax (Klinggr.) Klinggr. common in the wetter portions of the poor fen

Humphreys, Elyn [Carleton University]↗
DOE OSTI2026

DOE EV Data Collection - Charging Data

Charging data are collected from one of three sources, each with varying levels of additional information. These sources, in approximate order from most to least additional information, are: • The electric vehicle supply equipment (charger) • Onboard the vehicle itself • From a utility submeter. Many chargers provide software that allows for the collection and reporting of charging session data. If unavailable, data may be recorded by the charging vehicle’s onboard systems. If neither of these options is available, data can be acquired from utility submeters that simply track the energy flowing to one or more chargers. Data collected directly from the electric vehicle supply equipment (EVSE) are typically the most accurate and highest frequency. However, it is not always possible to discern which exact vehicle is being charged during any one session. EVSE-side data can be identified where a single charger ID but a range of vehicle IDs are present (e.g., CH001, EV001-EV005). Data collected from the vehicle’s onboard systems usually does not provide information on which exact charger is being used. Vehicle-side data can be identified where a single Vehicle ID but a range of Charger IDs are present (e.g., EV001, CH001-CH005). Data collected from utility submeters provide no information on which specific vehicle is charging or which specific charger is in use. Submeter data can be identified where multiple Vehicle IDs and multiple Charger IDs are present, but only a single Fleet ID is present (e.g., EV001-EV005, CH001-CH005, Fleet01). The **Charge Data Daily/Session Dictionaries** contains definitions for each available parameter collected as part of an individual charging session, aggregated at either a daily or session level. The parameters available will vary between vehicles and chargers. The **Charger Attributes** table contains specific charger characteristics, coded to at least one anonymous Charger ID and linked to either a single or a range of Vehicle IDs. Vehicle ID can be used as a key between charging data and vehicle attribute tables. The **Charger Attributes Data Dictionary** contains definitions for each available parameter collected on the physical and operational characteristics of the charging hardware itself. The **Vehicle Attributes Data Dictionary** contains definitions for each available parameter associated with a vehicle’s physical and functional attributes and fleet context. The **Vehicle Attributes** table contains specific vehicle characteristics, coded to an anonymous Vehicle ID. This Vehicle ID can be used as a key between vehicle data and vehicle attribute tables, and in cases where charging data are supplied, links a vehicle with the charger(s) that supplied it power. The **Charging Data** tables contain the data from each charger’s operations, coded to at least one anonymous Charger ID and linked to either a single or a range of Vehicle IDs. Vehicle ID can be used as a key between charging data and vehicle attribute tables. Data is being uploaded quarterly through 2023 and subject to change until the conclusion of the project.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Generative Models for Crystalline Materials

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and accelerating materials discovery. Early ML approaches primarily focused on constructing and screening large material spaces to identify promising candidates for various applications. More recently, research efforts have increasingly shifted toward generating crystal structures using end-to-end generative models. This review analyzes the current state of generative modeling for crystal structure prediction and de novo generation. It examines crystal representations, outlines the generative models used to design crystal structures, and evaluates their respective strengths and limitations. Furthermore, the review highlights experimental considerations for evaluating generated structures and provides recommendations for suitable existing software tools. Emerging topics, such as modeling disorder and defects, integration in advanced characterization, incorporating synthetic feasibility constraints, and model explainability are explored. Ultimately, this work aims to inform both experimental scientists looking to adapt suitable ML models to their specific circumstances and ML specialists seeking to understand the unique challenges related to inverse materials design and discovery.

Metni, Houssam [Karlsruhe Inst. of Technology (KIT↗
DOE OSTI2026

Emergence of low-energy spin waves in superconducting electron-doped cuprates

In order to fully utilize the technological potential of unconventional superconductors, an enhanced understanding of the superconducting mechanism is necessary. In the best performing superconductors, the cuprates, superconductivity is intimately linked with magnetism, although the details of this coupling remain elusive. Here, we address this gap by studying the electron-doped cuprate Nd 1.85 Ce 0.15 CuO 4−δ that has an antiferromagnetic ground state when synthesized and only becomes superconducting after a reductive annealing process. Using neutron spectroscopy, we show that the as-grown crystal exhibits a large spin pseudogap in the magnetic fluctuation spectrum. Annealing removes defects introduced by the commonly employed synthesis method and significantly reduces the spin pseudogap. While the spin pseudogap in the annealed sample likely arises from superconductivity, in the as-grown sample it results from the absence of long-wavelength spin waves. These results reveal a direct connection between defects, magnetism, and superconductivity, offering new insight into the mechanisms underlying high-temperature superconductivity and guiding the design of improved superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Single-cell chromatin accessibility and cis -regulatory element analyses in plants using the scPlantReg platform

Understanding gene regulation is fundamental to plant improvement, but the lack of plant-specific single-cell assay for transposase-accessible chromatin using sequencing (scATAC-seq) frameworks and cross-species databases has limited insights into cell-type-specific cellular regulation. Here we present ‘scPlantReg’, an integrated framework and database for plant scATAC-seq data. scPlantReg supports end-to-end analyses from raw data processing to biological interpretation and features ‘scATACtor’, a supervised machine-learning approach that outperforms existing tools for cell-type annotation. We applied scPlantReg to pearl millet to characterize cell-type-specific chromatin accessibility and identify validated activating and repressing accessible chromatin regions (ACRs), revealing WRKY transcription factors as potential regulators of xylem development. Furthermore, we reanalysed scATAC-seq datasets from 8 plant species, spanning 11 tissues and multiple developmental stages, enabling cross-species comparisons. Furthermore, these analyses uncovered conserved regulatory programmes, including AP2/EREBP-associated ACRs linked to cell wall development and cell-type-conserved TFs across grasses. Collectively, scPlantReg provides a general framework and resource for comparative regulatory analysis in plants.

Epigenomics↗